Detailed information for compound 1378595

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 391.398 | Formula: C17H17N3O6S
  • H donors: 1 H acceptors: 4 LogP: 2.54 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(C(=O)c1ccc(s1)[N+](=O)[O-])CC(=O)Nc1ccc2c(c1)OCCO2
  • InChi: 1S/C17H17N3O6S/c1-2-19(17(22)14-5-6-16(27-14)20(23)24)10-15(21)18-11-3-4-12-13(9-11)26-8-7-25-12/h3-6,9H,2,7-8,10H2,1H3,(H,18,21)
  • InChiKey: NIGYNXNTYFGZOE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) protein-tyrosine phosphatase 0.035 0.8414 0.8414
Schistosoma mansoni ap endonuclease 0.0037 0.0099 0.0118
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.028 0.0332
Schistosoma mansoni ap endonuclease 0.0037 0.0099 0.0118
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0037 0.0099 0.0099
Loa Loa (eye worm) hypothetical protein 0.0048 0.0405 0.0405
Onchocerca volvulus Putative organic anion transporter 0.0409 1 0.5
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0037 0.0099 0.5
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0037 0.0099 0.5
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0037 0.0099 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0037 0.0099 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0037 0.0099 0.5
Treponema pallidum exodeoxyribonuclease (exoA) 0.0037 0.0099 0.5
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0037 0.0099 0.5
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.035 0.8414 1
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.035 0.8414 1
Brugia malayi Protein-tyrosine phosphatase containing protein 0.035 0.8414 0.8414
Loa Loa (eye worm) hypothetical protein 0.0409 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0405 0.0405
Entamoeba histolytica hypothetical protein 0.0043 0.028 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0405 0.0405
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.028 0.0217
Trichomonas vaginalis ap endonuclease, putative 0.0037 0.0099 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.028 1
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.035 0.8414 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0037 0.0099 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.028 1
Brugia malayi exodeoxyribonuclease III family protein 0.0037 0.0099 0.0099
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0037 0.0099 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.028 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.028 0.0217
Toxoplasma gondii exonuclease III APE 0.0037 0.0099 0.5
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0037 0.0099 0.5
Brugia malayi hypothetical protein 0.0043 0.028 0.028
Trichomonas vaginalis ap endonuclease, putative 0.0037 0.0099 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0405 0.0405
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0037 0.0099 0.5
Schistosoma mansoni hypothetical protein 0.0043 0.028 0.0332

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 10.3225 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 11.2202 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 14.7157 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 23.7781 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.9341 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens ChEMBL23

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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